A Theoretical Study of the Electronic Structures of Tetrahedral Boron-Halogen Complexes, 2019

Alshahrani, Sahar

2010-2019

This study addresses the structure and the bonding in the family of tetrahedral boranes. The specific molecules studied are the series B4X4 (X=H, F, Br, Cl, I), the series B4BrCl3, B4Br2Cl2, and B4Br3Cl and tetra-tert-butyl-tetraborane, t-Bu4B4. The research presented herein employs the Hartree-Fock Self Consistent Field (HFSCF), the Moller-Plesset second-order perturbation theory (MP2), and the Density Function Theory (DFT). A variety of basis sets was employed. Our calculations are the first theoretical studies of B4Br4, B4I4, B4BrCl3, B4Br2Cl2, and B4Br3Cl, and are also the first calculations for the D4h structures of any of these molecules, except for B4H4. These results were compared with experimental results, where such comparisons can be made. The most energetically stable structure for all the B4X4 and B4BrnClm molecules has symmetry Td. KEYWORDS: Physical Chemistry

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2019-05-20

thesis

Master of Science (MS)

Clark Atlanta University

Chemistry

Hall, John
Tandabany, Dinadayalane
Ingram, Conrad

Clark Atlanta University
Atlanta University Center Robert W. Woodruff Library

Georgia--Atlanta

http://hdl.handle.net/20.500.12322/cau.td:2019_alshahrani_sahar